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{
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{
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"structure_string": "Tb1 Sn3\n1.0\n4.726313 0.000000 0.000000\n0.000000 4.726313 0.000000\n0.000000 0.000000 4.726313\nTb Sn\n1 3\ndirect\n0.000000 0.000000 0.000000 Tb\n0.000000 0.500000 0.500000 Sn\n0.500000 0.500000 0.000000 Sn\n0.500000 0.000000 0.500000 Sn\n",
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{
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"structure_string": "Rb4 Dy4 I12\n1.0\n8.229636 0.000000 0.000000\n0.000000 8.726612 0.000000\n0.000000 0.000000 11.982103\nRb Dy I\n4 4 12\ndirect\n0.028005 0.426209 0.250000 Rb\n0.971995 0.573791 0.750000 Rb\n0.528005 0.073791 0.750000 Rb\n0.471995 0.926209 0.250000 Rb\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.000000 Dy\n0.000000 0.000000 0.500000 Dy\n0.500000 0.500000 0.500000 Dy\n0.298364 0.207162 0.041756 I\n0.701636 0.792838 0.958244 I\n0.798364 0.292838 0.958244 I\n0.701636 0.792838 0.541756 I\n0.201636 0.707162 0.041756 I\n0.298364 0.207162 0.458244 I\n0.201636 0.707162 0.458244 I\n0.798364 0.292838 0.541756 I\n0.586565 0.515296 0.250000 I\n0.413435 0.484704 0.750000 I\n0.086565 0.984704 0.750000 I\n0.913435 0.015296 0.250000 I\n",
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{
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"structure_string": "Y6 Ni1 Br10\n1.0\n7.342122 0.000000 0.000000\n-2.491006 8.815900 0.000000\n-1.124867 -3.328079 8.487436\nY Ni Br\n6 1 10\ndirect\n0.878405 0.956974 0.245530 Y\n0.121595 0.043026 0.754470 Y\n0.026034 0.702831 0.905926 Y\n0.973966 0.297169 0.094074 Y\n0.641439 0.864189 0.822572 Y\n0.358561 0.135811 0.177428 Y\n0.000000 0.000000 0.000000 Ni\n0.639588 0.539180 0.724754 Br\n0.360412 0.460820 0.275246 Br\n0.742692 0.914029 0.537502 Br\n0.257308 0.085971 0.462498 Br\n0.913379 0.628878 0.175614 Br\n0.086621 0.371122 0.824386 Br\n0.548936 0.178872 0.912949 Br\n0.451064 0.821128 0.087051 Br\n0.212195 0.738402 0.648302 Br\n0.787805 0.261598 0.351698 Br\n",
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{
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"structure_string": "Ba2 Mg3 Tl2 Co4 O12\n1.0\n-1.895106 1.895106 21.017719\n1.895106 -1.895106 21.017719\n1.895106 1.895106 -21.017719\nBa Mg Tl Co O\n2 3 2 4 12\ndirect\n0.155014 0.155014 0.000000 Ba\n0.844986 0.844986 0.000000 Ba\n0.073128 0.073128 0.000000 Mg\n0.926872 0.926872 0.000000 Mg\n0.000000 0.000000 0.000000 Mg\n0.721831 0.721831 0.000000 Tl\n0.278169 0.278169 0.000000 Tl\n0.534698 0.534698 0.000000 Co\n0.398239 0.398239 0.000000 Co\n0.601761 0.601761 0.000000 Co\n0.465302 0.465302 0.000000 Co\n0.898392 0.398392 0.500000 O\n0.033840 0.533840 0.500000 O\n0.225733 0.225733 0.000000 O\n0.466160 0.966160 0.500000 O\n0.774267 0.774267 0.000000 O\n0.601608 0.101608 0.500000 O\n0.101608 0.601608 0.500000 O\n0.329442 0.329442 0.000000 O\n0.398392 0.898392 0.500000 O\n0.533840 0.033840 0.500000 O\n0.966160 0.466160 0.500000 O\n0.670558 0.670558 0.000000 O\n",
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{
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{
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{
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{
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"structure_string": "Si4 Mo2 O12\n1.0\n4.490002 4.887903 0.000000\n-4.490002 4.887903 0.000000\n0.000000 1.760543 5.163503\nSi Mo O\n4 2 12\ndirect\n0.780740 0.614115 0.260014 Si\n0.385885 0.219260 0.239986 Si\n0.614115 0.780740 0.760014 Si\n0.219260 0.385885 0.739986 Si\n0.899714 0.100286 0.250000 Mo\n0.100286 0.899714 0.750000 Mo\n0.651462 0.636359 0.033582 O\n0.363641 0.348538 0.466418 O\n0.348538 0.363641 0.966418 O\n0.636359 0.651462 0.533582 O\n0.889055 0.384633 0.304648 O\n0.615367 0.110945 0.195352 O\n0.110945 0.615367 0.695352 O\n0.384633 0.889055 0.804648 O\n0.806668 0.949915 0.652026 O\n0.050085 0.193332 0.847974 O\n0.949915 0.806668 0.152026 O\n0.193332 0.050085 0.347974 O\n",
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{
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"volume_molar": 8.18827218633727,
"formula_full": "Ca2 Mo4 O8",
"formula_reduced": "Ca(MoO2)2",
"formula_anonymous": "AB2C4",
"energy": -117.32018506,
"energy_per_atom": -8.38001321857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.01618506,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9992981,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.045000Z",
"spacegroup": 12
},
{
"id": "mp-1208236",
"created_at": "2022-09-04T14:41:29.347534Z",
"structure_string": "U8 Ta12 Ge16\n1.0\n7.034337 0.000000 0.000000\n0.000000 7.212918 0.000000\n0.000000 0.000000 13.752326\nU Ta Ge\n8 12 16\ndirect\n0.363262 0.341699 0.624265 U\n0.636738 0.658301 0.375735 U\n0.136738 0.841699 0.375735 U\n0.636738 0.658301 0.124265 U\n0.863262 0.158301 0.624265 U\n0.363262 0.341699 0.875735 U\n0.863262 0.158301 0.875735 U\n0.136738 0.841699 0.124265 U\n0.177726 0.003787 0.750000 Ta\n0.822274 0.996213 0.250000 Ta\n0.322274 0.503787 0.250000 Ta\n0.677726 0.496213 0.750000 Ta\n0.037102 0.681204 0.593663 Ta\n0.962898 0.318796 0.406337 Ta\n0.462898 0.181204 0.406337 Ta\n0.962898 0.318796 0.093663 Ta\n0.537102 0.818796 0.593663 Ta\n0.037102 0.681204 0.906337 Ta\n0.537102 0.818796 0.906337 Ta\n0.462898 0.181204 0.093663 Ta\n0.219208 0.012862 0.548934 Ge\n0.780792 0.987138 0.451066 Ge\n0.280792 0.512862 0.451066 Ge\n0.780792 0.987138 0.048934 Ge\n0.719208 0.487138 0.548934 Ge\n0.219208 0.012862 0.951066 Ge\n0.719208 0.487138 0.951066 Ge\n0.280792 0.512862 0.048934 Ge\n0.046808 0.423877 0.750000 Ge\n0.953192 0.576123 0.250000 Ge\n0.453192 0.923877 0.250000 Ge\n0.546808 0.076123 0.750000 Ge\n0.325596 0.668466 0.750000 Ge\n0.674404 0.331534 0.250000 Ge\n0.174404 0.168466 0.250000 Ge\n0.825596 0.831534 0.750000 Ge\n",
"nsites": 36,
"nelements": 3,
"elements": [
"U",
"Ta",
"Ge"
],
"chemical_system": "Ge-Ta-U",
"density": 12.464977108732278,
"density_atomic": 0.051593165689973255,
"volume": 697.766836334998,
"volume_molar": 11.672361405747889,
"formula_full": "U8 Ta12 Ge16",
"formula_reduced": "U2Ta3Ge4",
"formula_anonymous": "A2B3C4",
"energy": -305.63439221,
"energy_per_atom": -8.489844228055555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -305.63439221,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.6894461,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.117000Z",
"spacegroup": 62
}
]
}